1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane

C25H50O4 — CID 175007738

IUPAC1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
SMILESCCC(C)(C)CCCCC#COOC(C)(C)C.CCC(C)(C)OOC(C)(C)CC
InChIInChI=1S/C15H28O2.C10H22O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4;1-7-9(3,4)11-12-10(5,6)8-2/h7-10,12H2,1-6H3;7-8H2,1-6H3
InChIKeySOUMEECSXYCAFN-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.00
Rot. Bonds11

About 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane

1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane (PubChem CID 175007738) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane.

Molecular Properties

Compound Name1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
PubChem CID175007738
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
SMILESCCC(C)(C)CCCCC#COOC(C)(C)C.CCC(C)(C)OOC(C)(C)CC
InChIInChI=1S/C15H28O2.C10H22O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4;1-7-9(3,4)11-12-10(5,6)8-2/h7-10,12H2,1-6H3;7-8H2,1-6H3
InChIKeySOUMEECSXYCAFN-UHFFFAOYSA-N
XLogP8.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane?
The IUPAC name of 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane (CID 175007738) is 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane.
What is the SMILES notation for 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane?
The canonical SMILES for 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane is CCC(C)(C)CCCCC#COOC(C)(C)C.CCC(C)(C)OOC(C)(C)CC.
What is the InChIKey of 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane?
The InChIKey is SOUMEECSXYCAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C10H22O2/c1-7-15(5,6)12-10-8-9-11-13-16-17-14(2,3)4;1-7-9(3,4)11-12-10(5,6)8-2/h7-10,12H2,1-6H3;7-8H2,1-6H3.
What are the key properties of 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane?
1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane has a molecular weight of 414.67 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-7,7-dimethylnon-1-yne;2-methyl-2-(2-methylbutan-2-ylperoxy)butane is sourced from PubChem (CID 175007738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).